nrflynn2 / ml-drug-discoveryLinks
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
☆45Updated 4 months ago
Alternatives and similar repositories for ml-drug-discovery
Users that are interested in ml-drug-discovery are comparing it to the libraries listed below
Sorting:
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆19Updated last year
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆34Updated 10 months ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆269Updated 3 weeks ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆30Updated last year
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆69Updated 4 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆151Updated 10 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆158Updated last month
- ai_in_chemistry_workshop☆77Updated 10 months ago
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆24Updated 2 years ago
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- ALL Molecular ML papers from NeurIPS'24.☆58Updated 8 months ago
- Supporting code for the paper "Discovery of a structural class of antibiotics with explainable deep learning"☆101Updated last year
- Searching for structural similarities across billions of molecules in milliseconds☆87Updated last year
- The gzip classification method implemented for molecule classification.☆55Updated 10 months ago
- CheMeleon Descriptor-based Foundation Model☆75Updated this week
- ☆44Updated last year
- ☆49Updated 3 years ago
- Useful functions for working with small molecules☆53Updated 6 months ago
- Machine learning accelerated docking screens☆57Updated 6 months ago
- Practical Cheminformatics Blog Posts☆66Updated 2 weeks ago
- Facilitates searching, screening, and organizing large chemical databases☆167Updated last year
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆58Updated 2 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Molecular filtering for drug discovery.☆63Updated 2 months ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- ☆11Updated 3 years ago
- Fine-tuning Galactica and Gemma to operate on SMILES. Integrates into a molecular optimization algorithm.☆34Updated 5 months ago
- A tool for analyzing RAS protein structures☆56Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆103Updated 9 months ago
- Molecular dynamics simulations with an LLM agent☆201Updated 4 months ago